MMsINC Database Search


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MMsINC code: MMs00726515

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

Clc1ccc(cc1)C(Nc1ncccc1)C=1C(=O)N(N(C)C=1C)c1ccccc1

InChI:

InChI=1/C23H21ClN4O/c1-16-21(23(29)28(27(16)2)19-8-4-3-5-9-19)22(17-11-13-18(24)14-12-17)26-20-10-6-7-15-25-20/h3-15,22H,1-2H3,(H,25,26)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.074 kcal/mol

Physical Properties
Molecular Weight: 404.901 g/mol	logS: -5.13712	SlogP: 5.1513	Reactive groups: 0

Topological Properties
Globularity: 0.220236	Sterimol/B1: 2.34883	Sterimol/B2: 2.48958	Sterimol/B3: 7.69874
Sterimol/B4: 9.56454	Sterimol/L: 16.6436

Surface and Volume Properties
Accessible surface: 667.295	Positive charged surface: 372.882	Negative charged surface: 294.413	Volume: 386.875
Hydrophobic surface: 617.953	Hydrophilic surface: 49.342

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.